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UNIQUAC Interaction Parameters with Closure for Imidazolium Based Ionic Liquid Systems Using Genetic Algorithm
Author(s) -
Sahoo Ranjan Kumar,
Banerjee Tamal,
Khanna Ashok
Publication year - 2007
Publication title -
the canadian journal of chemical engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.404
H-Index - 67
eISSN - 1939-019X
pISSN - 0008-4034
DOI - 10.1002/cjce.5450850605
Subject(s) - uniquac , ternary operation , closure (psychology) , ionic liquid , thermodynamics , ternary numeral system , hydrogen bond , materials science , genetic algorithm , chemistry , mathematics , computer science , organic chemistry , activity coefficient , physics , mathematical optimization , non random two liquid model , molecule , aqueous solution , economics , market economy , programming language , catalysis
Ionic liquids (ILs) are being considered as favourable solvents for liquid‐liquid extraction. Ternary phase equilibria containing the ionic liquid based systems have been reported in the literature for aromatic‐aliphatic‐IL as well as aliphatic‐alcohol‐IL ternary systems. In this work global optimization has been used for the prediction of UNIQUAC interaction parameters for IL based systems. The twin concepts of closure equation and global optimization via Genetic Algorithm (GA) have been benchmarked and tested on 88 aromatic and 28 hydrogen bonding multi‐component systems. For the aromatic systems the rmsd values obtained with closure equation are ∼20 percent better than without closure equation and ∼50 percent better than literature. Similarly for hydrogen bonding systems with closure equation gives ∼20 percent better rmsd values than without closure equations with an overall improvement of ∼60 percent. After this rigorous testing we have applied this procedure on 29 imidazolium based IL ternary systems. Improvements in rmsds with closure have been ∼6 percent better than without closure.